3-[(6-amino-2-chloropurin-9-yl)methyl]benzonitrile;3-[[6-amino-2-(2-methylpropoxy)purin-9-yl]methyl]benzonitrile;6-amino-2-(2-methylpropoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one

C51H55ClN18O3 — CID 159390031

IUPAC3-[(6-amino-2-chloropurin-9-yl)methyl]benzonitrile;3-[[6-amino-2-(2-methylpropoxy)purin-9-yl]methyl]benzonitrile;6-amino-2-(2-methylpropoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one
SMILESCC(C)COc1nc(N)c2[nH]c(=O)n(Cc3cccc(CN4CCCC4)c3)c2n1.CC(C)COc1nc(N)c2ncn(Cc3cccc(C#N)c3)c2n1.N#Cc1cccc(Cn2cnc3c(N)nc(Cl)nc32)c1
InChIInChI=1S/C21H28N6O2.C17H18N6O.C13H9ClN6/c1-14(2)13-29-20-24-18(22)17-19(25-20)27(21(28)23-17)12-16-7-5-6-15(10-16)11-26-8-3-4-9-26;1-11(2)9-24-17-21-15(19)14-16(22-17)23(10-20-14)8-13-5-3-4-12(6-13)7-18;14-13-18-11(16)10-12(19-13)20(7-17-10)6-9-3-1-2-8(4-9)5-15/h5-7,10,14H,3-4,8-9,11-13H2,1-2H3,(H,23,28)(H2,22,24,25);3-6,10-11H,8-9H2,1-2H3,(H2,19,21,22);1-4,7H,6H2,(H2,16,18,19)
InChIKeyLLZLNDSJGPHCOH-UHFFFAOYSA-N
MW1003.58 g/mol
LogP6.73
Rot. Bonds14

About 3-[(6-amino-2-chloropurin-9-yl)methyl]benzonitrile;3-[[6-amino-2-(2-methylpropoxy)purin-9-yl]methyl]benzonitrile;6-amino-2-(2-methylpropoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one

3-[(6-amino-2-chloropurin-9-yl)methyl]benzonitrile;3-[[6-amino-2-(2-methylpropoxy)purin-9-yl]methyl]benzonitrile;6-amino-2-(2-methylpropoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one (PubChem CID 159390031) has the molecular formula C51H55ClN18O3 and a molecular weight of 1003.58 g/mol. Its IUPAC name is 3-[(6-amino-2-chloropurin-9-yl)methyl]benzonitrile;3-[[6-amino-2-(2-methylpropoxy)purin-9-yl]methyl]benzonitrile;6-amino-2-(2-methylpropoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one.

Molecular Properties

Compound Name3-[(6-amino-2-chloropurin-9-yl)methyl]benzonitrile;3-[[6-amino-2-(2-methylpropoxy)purin-9-yl]methyl]benzonitrile;6-amino-2-(2-methylpropoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one
PubChem CID159390031
Molecular FormulaC51H55ClN18O3
Molecular Weight1003.58 g/mol
Exact Mass1002.44
IUPAC Name3-[(6-amino-2-chloropurin-9-yl)methyl]benzonitrile;3-[[6-amino-2-(2-methylpropoxy)purin-9-yl]methyl]benzonitrile;6-amino-2-(2-methylpropoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one
SMILESCC(C)COc1nc(N)c2[nH]c(=O)n(Cc3cccc(CN4CCCC4)c3)c2n1.CC(C)COc1nc(N)c2ncn(Cc3cccc(C#N)c3)c2n1.N#Cc1cccc(Cn2cnc3c(N)nc(Cl)nc32)c1
InChIInChI=1S/C21H28N6O2.C17H18N6O.C13H9ClN6/c1-14(2)13-29-20-24-18(22)17-19(25-20)27(21(28)23-17)12-16-7-5-6-15(10-16)11-26-8-3-4-9-26;1-11(2)9-24-17-21-15(19)14-16(22-17)23(10-20-14)8-13-5-3-4-12(6-13)7-18;14-13-18-11(16)10-12(19-13)20(7-17-10)6-9-3-1-2-8(4-9)5-15/h5-7,10,14H,3-4,8-9,11-13H2,1-2H3,(H,23,28)(H2,22,24,25);3-6,10-11H,8-9H2,1-2H3,(H2,19,21,22);1-4,7H,6H2,(H2,16,18,19)
InChIKeyLLZLNDSJGPHCOH-UHFFFAOYSA-N
XLogP6.73
TPSA298.11 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds14
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001003.58
LogP ≤ 56.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Analyze 3-[(6-amino-2-chloropurin-9-yl)methyl]benzonitrile;3-[[6-amino-2-(2-methylpropoxy)purin-9-yl]methyl]benzonitrile;6-amino-2-(2-methylpropoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one with MolForge

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Related Compounds

6-amino-9-[[3-[(2,2-difluoropropylamino)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-9-[[3-[(4-fluoro-4-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;2-(cyclopropylmethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine;2-(2-methoxyethoxy)-8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine
CID 157865107
6-amino-9-[[3-[(2,2-difluoropropylamino)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-9-[[3-[(4-fluoro-4-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;8-bromo-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine;2-(cyclopropylmethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine
CID 159734914
[6-amino-2-butoxy-9-[[3-[[3-[[2-butoxy-9-[[3-[[3-[[7-ethyl-2-(2-methoxyethoxy)-8-oxo-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-yl]amino]pyrrolidin-1-yl]methyl]phenyl]methyl]-8-oxo-7H-purin-6-yl]amino]pyrrolidin-1-yl]methyl]phenyl]methyl]purin-8-yl] propan-2-yl carbonate
CID 126746256
4-[2-chloro-6-(methylamino)purin-9-yl]butyl N-[(3-cyanophenyl)methyl]carbamate
CID 145395713
6-amino-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one
CID 157500820
2-N-(4-aminocyclohexyl)-6-N-[[4-(3,5-dimethylphenyl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine;(3,5-dimethylphenyl)boronic acid;N-[4-[[6-[[4-(3,5-dimethylphenyl)phenyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide;6-N-[[4-(3,5-dimethylphenyl)phenyl]methyl]-2-N-[4-(dipropylamino)cyclohexyl]-9-propan-2-ylpurine-2,6-diamine;6-N-[[4-(3,5-dimethylphenyl)phenyl]methyl]-9-propan-2-yl-2-N-[4-(propylamino)cyclohexyl]purine-2,6-diamine
CID 157526488
4-[(6-Amino-2-chloropurin-9-yl)methyl]benzonitrile;4-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile
CID 157562204
2-N-[4-(butylamino)cyclohexyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;N-butyl-N-[4-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide;2-N-[4-(dibutylamino)cyclohexyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine
CID 157587576
4-[(6-Amino-2-chloropurin-9-yl)methyl]benzonitrile;4-[(6-amino-2-propoxypurin-9-yl)methyl]benzonitrile
CID 157601220
6-Amino-2-butoxy-7-(cyclopropylmethyl)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-one;6-amino-2-butoxy-7-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-one;6-amino-2-butoxy-7-prop-2-enyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-one;2-(cyclobutylmethoxy)-8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine;2-(2-methoxyethoxy)-9-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]purin-6-amine
CID 157717431
Ethyl 2-[6-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;ethyl 2-[6-[benzyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;ethyl 2-[6-[ethyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;ethyl 2-[6-(3-methylbutylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate
CID 157733316
9-Benzyl-8-bromo-2-(2-methoxyethoxy)purin-6-amine;9-benzyl-8-ethoxy-2-(2-methoxyethoxy)purin-6-amine;9-benzyl-2-(2-methoxyethoxy)purin-6-amine
CID 157760627

Frequently Asked Questions

What is the IUPAC name of 3-[(6-amino-2-chloropurin-9-yl)methyl]benzonitrile;3-[[6-amino-2-(2-methylpropoxy)purin-9-yl]methyl]benzonitrile;6-amino-2-(2-methylpropoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one?
The IUPAC name of 3-[(6-amino-2-chloropurin-9-yl)methyl]benzonitrile;3-[[6-amino-2-(2-methylpropoxy)purin-9-yl]methyl]benzonitrile;6-amino-2-(2-methylpropoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one (CID 159390031) is 3-[(6-amino-2-chloropurin-9-yl)methyl]benzonitrile;3-[[6-amino-2-(2-methylpropoxy)purin-9-yl]methyl]benzonitrile;6-amino-2-(2-methylpropoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one.
What is the SMILES notation for 3-[(6-amino-2-chloropurin-9-yl)methyl]benzonitrile;3-[[6-amino-2-(2-methylpropoxy)purin-9-yl]methyl]benzonitrile;6-amino-2-(2-methylpropoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one?
The canonical SMILES for 3-[(6-amino-2-chloropurin-9-yl)methyl]benzonitrile;3-[[6-amino-2-(2-methylpropoxy)purin-9-yl]methyl]benzonitrile;6-amino-2-(2-methylpropoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one is CC(C)COc1nc(N)c2[nH]c(=O)n(Cc3cccc(CN4CCCC4)c3)c2n1.CC(C)COc1nc(N)c2ncn(Cc3cccc(C#N)c3)c2n1.N#Cc1cccc(Cn2cnc3c(N)nc(Cl)nc32)c1.
What is the InChIKey of 3-[(6-amino-2-chloropurin-9-yl)methyl]benzonitrile;3-[[6-amino-2-(2-methylpropoxy)purin-9-yl]methyl]benzonitrile;6-amino-2-(2-methylpropoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one?
The InChIKey is LLZLNDSJGPHCOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O2.C17H18N6O.C13H9ClN6/c1-14(2)13-29-20-24-18(22)17-19(25-20)27(21(28)23-17)12-16-7-5-6-15(10-16)11-26-8-3-4-9-26;1-11(2)9-24-17-21-15(19)14-16(22-17)23(10-20-14)8-13-5-3-4-12(6-13)7-18;14-13-18-11(16)10-12(19-13)20(7-17-10)6-9-3-1-2-8(4-9)5-15/h5-7,10,14H,3-4,8-9,11-13H2,1-2H3,(H,23,28)(H2,22,24,25);3-6,10-11H,8-9H2,1-2H3,(H2,19,21,22);1-4,7H,6H2,(H2,16,18,19).
What are the key properties of 3-[(6-amino-2-chloropurin-9-yl)methyl]benzonitrile;3-[[6-amino-2-(2-methylpropoxy)purin-9-yl]methyl]benzonitrile;6-amino-2-(2-methylpropoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one?
3-[(6-amino-2-chloropurin-9-yl)methyl]benzonitrile;3-[[6-amino-2-(2-methylpropoxy)purin-9-yl]methyl]benzonitrile;6-amino-2-(2-methylpropoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one has a molecular weight of 1003.58 g/mol, XLogP of 6.73, 14 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-amino-2-chloropurin-9-yl)methyl]benzonitrile;3-[[6-amino-2-(2-methylpropoxy)purin-9-yl]methyl]benzonitrile;6-amino-2-(2-methylpropoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one is sourced from PubChem (CID 159390031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).